{[4-methoxy-3-(methoxymethyl)phenyl]methyl}(methyl)(quinoxalin-2-ylmethyl)amine

• ChemBase编号: 763468
• 分子式: C20H23N3O2
• 平均质量: 337.41552
• 单一同位素质量: 337.17902699
• SMILES: n1c(cnc2c1cccc2)CN(Cc1cc(c(cc1)OC)COC)C
• Canonical SMILES: COCc1cc(ccc1OC)CN(Cc1cnc2c(n1)cccc2)C
• InChI: InChI=1S/C20H23N3O2/c1-23(12-15-8-9-20(25-3)16(10-15)14-24-2)13-17-11-21-18-6-4-5-7-19(18)22-17/h4-11H,12-14H2,1-3H3
• InChIKey: WCZAKSKCKOVJQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[4-methoxy-3-(methoxymethyl)phenyl]methyl}(methyl)(quinoxalin-2-ylmethyl)amine
• IUPAC传统名: {[4-methoxy-3-(methoxymethyl)phenyl]methyl}(methyl)(quinoxalin-2-ylmethyl)amine
• 别名: 1-[4-methoxy-3-(methoxymethyl)phenyl]-N-methyl-N-(quinoxalin-2-ylmethyl)methanamine

理论计算性质

Provided by Chembridge

• 质子供体: 0
• Log P: 2.58
• LOG S: -2.86
• 极化表面积: 47.48 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5

JChem

• LogD (pH = 5.5): 1.2718337
• LogD (pH = 7.4): 2.6238737
• Log P: 2.7645257
• 摩尔折射率: 98.1138 cm^3
• 极化性: 39.616714 Å^3
• 极化表面积: 47.48 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0